N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloro-N-(oxolan-2-ylmethyl)acetamide

C16H16BrClN2O2S — CID 3795365

IUPACN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloro-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CCl)N(CC1CCCO1)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C16H16BrClN2O2S/c17-12-5-3-11(4-6-12)14-10-23-16(19-14)20(15(21)8-18)9-13-2-1-7-22-13/h3-6,10,13H,1-2,7-9H2
InChIKeyLOHOLQFZOCSRTC-UHFFFAOYSA-N
MW415.74 g/mol
LogP4.32
Rot. Bonds5

About N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloro-N-(oxolan-2-ylmethyl)acetamide

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloro-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3795365) has the molecular formula C16H16BrClN2O2S and a molecular weight of 415.74 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloro-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloro-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3795365
Molecular FormulaC16H16BrClN2O2S
Molecular Weight415.74 g/mol
Exact Mass413.98
IUPAC NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloro-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CCl)N(CC1CCCO1)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C16H16BrClN2O2S/c17-12-5-3-11(4-6-12)14-10-23-16(19-14)20(15(21)8-18)9-13-2-1-7-22-13/h3-6,10,13H,1-2,7-9H2
InChIKeyLOHOLQFZOCSRTC-UHFFFAOYSA-N
XLogP4.32
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.74
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloro-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloro-N-(oxolan-2-ylmethyl)acetamide (CID 3795365) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloro-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloro-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloro-N-(oxolan-2-ylmethyl)acetamide is O=C(CCl)N(CC1CCCO1)c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloro-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is LOHOLQFZOCSRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN2O2S/c17-12-5-3-11(4-6-12)14-10-23-16(19-14)20(15(21)8-18)9-13-2-1-7-22-13/h3-6,10,13H,1-2,7-9H2.
What are the key properties of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloro-N-(oxolan-2-ylmethyl)acetamide?
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloro-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 415.74 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloro-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3795365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).